MONODIBUTYLAMINE PYROPHOSPHATE

Mainterm	MONODIBUTYLAMINE PYROPHOSPHATE
CAS Reg.No.(or other ID)	10024-88-1
Regnum	175.300

From www.fda.gov

2D Structure
CID	72941491
IUPAC Name	N,N-dibutyl-phosphonooxyphosphonamidic acid
InChI	InChI=1S/C8H21NO6P2/c1-3-5-7-9(8-6-4-2)16(10,11)15-17(12,13)14/h3-8H2,1-2H3,(H,10,11)(H2,12,13,14)
InChI Key	FWLZLRFPZLTBRF-UHFFFAOYSA-N
Canonical SMILES	CCCCN(CCCC)P(=O)(O)OP(=O)(O)O
Molecular Formula	C8H21NO6P2
Wikipedia	dibutylamidodiphosphoric acid

From Pubchem

Property Name	Property Value
Molecular Weight	289.205
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Complexity	296.0
CACTVS Substructure Key Fingerprint	A A A D c e B y O A M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A A A i C A A C A D B A A Q C A A I A A B A A Q A A A A I A A A A A A A A A A A A A I A A A A A A A A g A A E A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	107.0
Monoisotopic Mass	289.084
Exact Mass	289.084
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7699
Human Intestinal Absorption	HIA-	0.6158
Caco-2 Permeability	Caco2-	0.5961
P-glycoprotein Substrate	Substrate	0.5595
P-glycoprotein Inhibitor	Non-inhibitor	0.6964
P-glycoprotein Inhibitor	Non-inhibitor	0.8410
Renal Organic Cation Transporter	Non-inhibitor	0.8844
Distribution
Subcellular localization	Mitochondria	0.5701
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7843
CYP450 2D6 Substrate	Non-substrate	0.7912
CYP450 3A4 Substrate	Non-substrate	0.6079
CYP450 1A2 Inhibitor	Non-inhibitor	0.8241
CYP450 2C9 Inhibitor	Non-inhibitor	0.7825
CYP450 2D6 Inhibitor	Non-inhibitor	0.8951
CYP450 2C19 Inhibitor	Non-inhibitor	0.7858
CYP450 3A4 Inhibitor	Non-inhibitor	0.9546
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9780
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5880
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7839
AMES Toxicity	Non AMES toxic	0.5386
Carcinogens	Non-carcinogens	0.5819
Fish Toxicity	High FHMT	0.9417
Tetrahymena Pyriformis Toxicity	High TPT	0.9467
Honey Bee Toxicity	High HBT	0.5432
Biodegradation	Not ready biodegradable	0.8913
Acute Oral Toxicity	III	0.5852
Carcinogenicity (Three-class)	Non-required	0.5420

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1092	LogS
Caco-2 Permeability	-0.4664	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5054	LD50, mol/kg
Fish Toxicity	1.5661	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0505	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Subclass	Organic phosphoramides
Intermediate Tree Nodes	Not available
Direct Parent	Organic phosphoramides
Alternative Parents	Organic oxides Hydrocarbon derivatives Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Organic phosphoric acid amide - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group.